[Pw_forum] Frequency Dependent Dielectric Function (Layla Martin-Samos)

[Eduardo Ariel Menendez Proupin]

Hi,
Probably you will want to apply a shift to obtain a correct bandgap. If you
want to do it with the option shit=..., first read
PRB 48, 11789 (1993).
epsilon.x has implemented what is called "naive scissors correction".
The correction is easy to implement, and I have a working one for version
4.3. Sooner or later it will get to the distribution, (if I am not wrong).

Use LDA, as in the PRB article,  and I think also semilocal GGA functionals
are fine. Do not use a hybrid functional.

-- 


Eduardo Menendez Proupin
Departamento de Química Fisica Aplicada
Facultad de Ciencias
Universidad Autónoma de Madrid
28049 Madrid, Spain
Phone: +34 91 497 6706

---------- Mensaje reenviado ----------
From: Layla Martin-Samos <lmartinsamos at gmail.com>
To: Iwan Darmadi <iwan_darmadi at rocketmail.com>, PWSCF Forum <
pw_forum at pwscf.org>
Cc:
Date: Thu, 29 Nov 2012 09:31:24 +0100
Subject: Re: [Pw_forum] Frequency Dependent Dielectric Function
Dear Iwan, take a look at epsilon.x inside PP directory. Be careful,
epsilon.x only implements RPA (Random Phase Approximation) dielectric
function with no local fields effects and without the nonlocal part of the
pseudopotential.

cheers

Layla

2012/11/29 Iwan Darmadi <iwan_darmadi at rocketmail.com>
Dear All,

I am Iwan Darmadi, undergraduate physics student, Universitas Indonesia.
Currently I am running TM doped ZnO simulation using Quantum Espresso.

At the moment, I plan to calculate dielectric function (frequency
dependent) of my model. I have read the manual and other sources
but I hardly find how to calculate them.

My question is, does QE have feature to calculate frequency dependent
dielectric function ?
If yes, could anyone tell me the main steps to calculate them ?
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